1-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-4-phenylbutan-2-one

C12H14N4O3 — CID 57339884

IUPAC1-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-4-phenylbutan-2-one
SMILESO=C(CCc1ccccc1)Cn1cnc(N(O)O)n1
InChIInChI=1S/C12H14N4O3/c17-11(7-6-10-4-2-1-3-5-10)8-15-9-13-12(14-15)16(18)19/h1-5,9,18-19H,6-8H2
InChIKeyUCSKAYQQNUGTHX-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.06
Rot. Bonds6

About 1-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-4-phenylbutan-2-one

1-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-4-phenylbutan-2-one (PubChem CID 57339884) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-4-phenylbutan-2-one
PubChem CID57339884
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name1-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-4-phenylbutan-2-one
SMILESO=C(CCc1ccccc1)Cn1cnc(N(O)O)n1
InChIInChI=1S/C12H14N4O3/c17-11(7-6-10-4-2-1-3-5-10)8-15-9-13-12(14-15)16(18)19/h1-5,9,18-19H,6-8H2
InChIKeyUCSKAYQQNUGTHX-UHFFFAOYSA-N
XLogP1.06
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 588080
4-(4-Chlorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-one
CID 139595461
1-phenyl-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 2764809
4-phenyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
CID 25141500
1-p-Tolyl-2-[1,2,4]triazol-1-yl-ethanone
CID 16682208
4-(4-Bromophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride
CID 25132857
2-(3-nitro-1H-1,2,4-triazol-1-yl)-1-phenylethanone
CID 683551
4,4-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanone
CID 4293121
2-(3-amino-1H-1,2,4-triazol-1-yl)-1-phenyl-1-ethanone
CID 3840352
2-(3-Nitro-1,2,4-triazol-1-yl)-1-(4-phenylphenyl)ethanone
CID 118732532
1-(4-Fluorophenyl)-2-(1H-1,2,4-triazole-1-yl)ethanone
CID 10420476
1-Azolyl-4-phenyl-2-butanone, 31
CID 44604342

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-4-phenylbutan-2-one?
The IUPAC name of 1-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-4-phenylbutan-2-one (CID 57339884) is 1-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-4-phenylbutan-2-one.
What is the SMILES notation for 1-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-4-phenylbutan-2-one?
The canonical SMILES for 1-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-4-phenylbutan-2-one is O=C(CCc1ccccc1)Cn1cnc(N(O)O)n1.
What is the InChIKey of 1-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-4-phenylbutan-2-one?
The InChIKey is UCSKAYQQNUGTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c17-11(7-6-10-4-2-1-3-5-10)8-15-9-13-12(14-15)16(18)19/h1-5,9,18-19H,6-8H2.
What are the key properties of 1-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-4-phenylbutan-2-one?
1-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-4-phenylbutan-2-one has a molecular weight of 262.27 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-4-phenylbutan-2-one is sourced from PubChem (CID 57339884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).